[DNM] Test osx arm64

[mikemhenry]

See #1912

[mikemhenry]

I can add back in the other operating systems if we need to compare output, but I figured as a first pass we can see what sort of errors crop up.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.71%. Comparing base (4ebc06f) to head (db9ab54).

Additional details and impacted files

[mikemhenry]

@j-wags Things are green, but lots of skips, know I know there are some tests for openeye and others for rdkit, but are any tests skiped via a heuristic like "antechaber failed so we will skip tests that use it" since that would give us misleading picture of what is going on. = 2302 passed, 9840 skipped, 7 xfailed, 2 xpassed, 282 warnings in 170.03s (0:02:50) =

[j-wags]

are any tests skiped via a heuristic like "antechaber failed so we will skip tests that use it"

Not to the best of my knowledge. If RDK+AT are installed, the tests for those backends should be unconditionally run.

Thanks for your iteration on this. I'm out of the office today but can follow up on anything else Monday!

[mattwthompson]

FWIW these fall under the umbrella of our ecosystem tests https://github.com/openforcefield/status/actions/runs/10136579213/job/28025563565

[mikemhenry]

So is there a test case missing that #1911 is exposing OR is it "we can't reproduce these errors on our test infrastructure?"

[mikemhenry]

Also thanks Matt, I didn't think to look there to see if you are testing on osx-arm64!

[mattwthompson]

So is there a test case missing ... OR is it "we can't reproduce these errors on our test infrastructure?"

I strongly suspect it's the latter since reproducing it in isolation seems to be difficult.

FWIW, osx-arm64 tests have not been flaky in the months we've had them, at least not with respect to charge assignment. In principle, we want to wrap all of that investigation into a new unit tests, but that doesn't seem to be so simple for the steps needed to isolate what was reported there

[mattwthompson]

Suggested change

	os: [macos-14]
	os: [ubuntu-latest, macos-12, macos-latest]

This changeset is strictly unnecessary but I think it'd be useful to have here instead of downstream

[mikemhenry]

Ah I had intended to just test osx-arm64 -- but would you like to get osx-arm64 added into your CI matrix?

[mattwthompson]

up to @j-wags in this project but it makes sense to test on all three IMHO